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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t62/t62.abi
- output file -> t62.abo
- root for input files -> t62i
- root for output files -> t62o
DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 1473 nfft = 46656 nkpt = 1
================================================================================
P This job should need less than 22.479 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.137 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
================================================================================
DATASET 2 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 1473 nfft = 46656 nkpt = 1
================================================================================
P This job should need less than 11.869 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.901 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
================================================================================
DATASET 3 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -1 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 2 mqgrid = 3566
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 1473 nfft = 46656 nkpt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 36 nbnd_in_blk= 6 nfft = 46656 npw = 23703
================================================================================
P This job should need less than 17.156 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.901 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
================================================================================
DATASET 4 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = -1 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 2 mqgrid = 3566
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 1473 nfft = 46656 nkpt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 36 nbnd_in_blk= 6 nfft = 46656 npw = 23703
================================================================================
P This job should need less than 17.156 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.901 Mbytes ; DEN or POT disk file : 0.714 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
amu 1.00794000E+00 9.01218200E+00
chksymtnons 0
diecut1 2.20000000E+00 Hartree
diecut2 2.20000000E+00 Hartree
diecut3 3.20000000E+01 Hartree
diecut4 3.20000000E+01 Hartree
diemac 1.50000000E+00
diemix 5.00000000E-01
ecut 8.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
iscf1 7
iscf2 -2
iscf3 -1
iscf4 -1
istwfk 2
jdtset 1 2 3 4
kptopt 0
P mkmem 1
natom 2
nband1 3
nband2 20
nband3 20
nband4 20
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
ndtset 4
ngfft 36 36 36
nkpt 1
nspden 2
nsppol 2
nstep 14
nsym 8
ntypat 2
occ1 1.000000 1.000000 0.000000
1.000000 0.000000 0.000000
occ3 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ4 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
spgroup 99
spinmagntarget 1.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.1428571 0.0000000
0.0000000 0.0000000 0.1428571 0.0000000 0.1428571 0.1428571
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1428571
0.0000000 0.1428571 0.0000000 0.0000000 0.1428571 0.1428571
tolwfr1 1.00000000E-15
tolwfr2 1.00000000E-09
tolwfr3 1.00000000E-09
tolwfr4 1.00000000E-09
typat 1 2
xangst 3.0265672880E+00 4.2334176687E+00 4.2334176687E+00
4.3819340827E+00 4.2334176687E+00 4.2334176687E+00
xcart 5.7193832970E+00 8.0000000000E+00 8.0000000000E+00
8.2806553486E+00 8.0000000000E+00 8.0000000000E+00
xred 4.0852737836E-01 5.7142857143E-01 5.7142857143E-01
5.9147538204E-01 5.7142857143E-01 5.7142857143E-01
znucl 1.00000 4.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1473, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 8.000 => boxcut(ratio)= 2.01960
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/4be.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/4be.pspnc
- Troullier-Martins psp for element Be Thu Oct 27 17:29:14 EDT 1994
- 4.00000 2.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.146 10.362 1 2.2840139 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 5.594 8.391 0 2.2840139 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.53889850660196 0.09444755629339 0.30037766970282 rchrg,fchrg,qchrg
pspatm : epsatm= 0.54556417
--- l ekb(1:nproj) -->
0 1.873785
pspatm: atomic psp has been read and splines computed
1.76265361E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2945.000 2945.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 14, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.6301529711239 -1.630E+00 4.557E-03 1.026E+02
ETOT 2 -1.6514507526956 -2.130E-02 2.207E-06 1.968E+01
ETOT 3 -1.6534804439551 -2.030E-03 5.396E-05 1.528E+00
ETOT 4 -1.6535120640572 -3.162E-05 1.816E-06 1.282E-01
ETOT 5 -1.6535313580988 -1.929E-05 1.155E-06 4.756E-03
ETOT 6 -1.6535319701136 -6.120E-07 2.903E-08 1.820E-04
ETOT 7 -1.6535320139121 -4.380E-08 1.287E-09 2.310E-05
ETOT 8 -1.6535320193126 -5.400E-09 4.238E-10 1.633E-06
ETOT 9 -1.6535320200987 -7.862E-10 2.151E-11 3.560E-08
ETOT 10 -1.6535320201127 -1.395E-11 3.447E-13 8.245E-09
ETOT 11 -1.6535320201141 -1.413E-12 6.133E-14 2.698E-10
ETOT 12 -1.6535320201142 -6.684E-14 2.497E-15 6.145E-11
ETOT 13 -1.6535320201141 2.354E-14 8.609E-16 1.482E-12
At SCF step 13 max residual= 8.61E-16 < tolwfr= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.51411567E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.73885886E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.73885886E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: 2.354E-14, res2: 1.482E-12, residm: 8.609E-16, diffor: null, }
etotal : -1.65353202E+00
entropy : 0.00000000E+00
fermie : -1.56945437E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.51411567E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.73885886E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.73885886E-06, ]
pressure_GPa: -1.5683E-01
xred :
- [ 4.0853E-01, 5.7143E-01, 5.7143E-01, H]
- [ 5.9148E-01, 5.7143E-01, 5.7143E-01, Be]
cartesian_forces: # hartree/bohr
- [ -3.28689725E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.28689725E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.28689725E-03, max: 3.28689725E-03, mean: 3.28689725E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.700115 0.608514 1.308629 0.091601
2 2.00000 0.582596 0.274830 0.857426 0.307766
---------------------------------------------------------------------
Sum: 1.282711 0.883344 2.166055 0.399367
Total magnetization (from the atomic spheres): 0.399367
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.321E-17; max= 86.091E-17
reduced coordinates (array xred) for 2 atoms
0.408527378357 0.571428571429 0.571428571429
0.591475382043 0.571428571429 0.571428571429
rms dE/dt= 2.6568E-02; max dE/dt= 4.6017E-02; dE/dt below (all hartree)
1 0.046016507128 0.000000000000 0.000000000000
2 -0.046016615742 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 3.02656728796273 4.23341766872000 4.23341766872000
2 4.38193408266800 4.23341766872000 4.23341766872000
cartesian forces (hartree/bohr) at end:
1 -0.00328689724533 -0.00000000000000 -0.00000000000000
2 0.00328689724533 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.8976910E-03 3.2868972E-03 3.879E-09 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.16901903785585 -0.00000000000000 -0.00000000000000
2 0.16901903785585 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.7583187E-02 1.6901904E-01 1.995E-07 0.000E+00 0.000E+00 e/A
length scales= 14.000000000000 14.000000000000 14.000000000000 bohr
= 7.408480920260 7.408480920260 7.408480920260 angstroms
prteigrs : about to open file t62o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.15695 Average Vxc (hartree)= -0.06270
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29312 -0.15695 -0.07090
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.27951 -0.09287 -0.04235
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.02247005432107E+00
hartree : 9.42905066464610E-01
xc : -8.73186111656134E-01
Ewald energy : -1.20611205557932E-01
psp_core : 6.42366474366289E-04
local_psp : -2.84102943922657E+00
non_local_psp : 2.15277249066448E-01
total_energy : -1.65353202011415E+00
total_energy_eV : -4.49948945241272E+01
band_energy : -7.29578033956697E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.51411567E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.73885886E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.73885886E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5683E-01 GPa]
- sigma(1 1)= 7.39678243E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.98264039E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.98264039E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1473, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 8.000 => boxcut(ratio)= 2.01960
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t62o_DS2_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.76E-10 2.49E-10 4.14E-10 9.35E-10 7.07E-10 3.70E-10 4.82E-10 1.93E-10
8.89E-10 1.62E-10 3.11E-10 3.41E-10 5.35E-10 2.06E-10 4.36E-10 2.16E-10
4.88E-10 2.83E-10 5.87E-10 1.52E-06
-2.9312E-01 -1.5695E-01 -7.0898E-02 -7.0898E-02 -1.0297E-02 4.4170E-02
5.6228E-02 8.2350E-02 9.4592E-02 9.4592E-02 1.1719E-01 1.2517E-01
1.2517E-01 1.3291E-01 1.4777E-01 1.6306E-01 1.6306E-01 1.6364E-01
1.6545E-01 1.9898E-01
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.04E-10 3.08E-10 1.19E-10 4.80E-10 1.15E-10 4.44E-10 3.60E-10 5.66E-10
7.45E-10 8.56E-11 9.03E-10 7.57E-10 8.84E-10 2.79E-10 6.56E-11 9.85E-11
3.77E-10 1.09E-10 1.56E-10 1.42E-06
-2.7951E-01 -9.2869E-02 -4.2349E-02 -4.2349E-02 -1.5510E-03 5.5606E-02
6.2183E-02 8.8358E-02 1.0207E-01 1.0207E-01 1.2388E-01 1.3751E-01
1.3751E-01 1.4283E-01 1.5756E-01 1.6739E-01 1.6803E-01 1.6803E-01
1.6974E-01 2.0913E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.348E-10, diffor: 0.000E+00, }
etotal : -1.65353202E+00
entropy : 0.00000000E+00
fermie : -1.56945437E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.0853E-01, 5.7143E-01, 5.7143E-01, H]
- [ 5.9148E-01, 5.7143E-01, 5.7143E-01, Be]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.700115 0.608514 1.308629 0.091601
2 2.00000 0.582596 0.274830 0.857426 0.307766
---------------------------------------------------------------------
Sum: 1.282711 0.883344 2.166055 0.399367
Total magnetization (from the atomic spheres): 0.399367
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.318E-11; max= 93.483E-11
reduced coordinates (array xred) for 2 atoms
0.408527378357 0.571428571429 0.571428571429
0.591475382043 0.571428571429 0.571428571429
cartesian coordinates (angstrom) at end:
1 3.02656728796273 4.23341766872000 4.23341766872000
2 4.38193408266800 4.23341766872000 4.23341766872000
length scales= 14.000000000000 14.000000000000 14.000000000000 bohr
= 7.408480920260 7.408480920260 7.408480920260 angstroms
prteigrs : about to open file t62o_DS2_EIG
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29312 -0.15695 -0.07090 -0.07090 -0.01030 0.04417 0.05623 0.08235
0.09459 0.09459 0.11719 0.12517 0.12517 0.13291 0.14777 0.16306
0.16306 0.16364 0.16545 0.19898
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.27951 -0.09287 -0.04235 -0.04235 -0.00155 0.05561 0.06218 0.08836
0.10207 0.10207 0.12388 0.13751 0.13751 0.14283 0.15756 0.16739
0.16803 0.16803 0.16974 0.20913
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1473, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -1, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 8.000 => boxcut(ratio)= 2.01960
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62o_DS2_WFK
================================================================================
prteigrs : about to open file t62o_DS3_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.76E-10 2.49E-10 4.32E-10 9.17E-10 7.07E-10 3.70E-10 4.81E-10 1.93E-10
1.60E-10 8.91E-10 3.11E-10 3.47E-10 5.29E-10 2.06E-10 4.36E-10 2.37E-10
4.66E-10 2.83E-10 5.87E-10 7.19E-08
-2.9312E-01 -1.5695E-01 -7.0898E-02 -7.0898E-02 -1.0297E-02 4.4170E-02
5.6228E-02 8.2350E-02 9.4592E-02 9.4592E-02 1.1719E-01 1.2517E-01
1.2517E-01 1.3291E-01 1.4777E-01 1.6306E-01 1.6306E-01 1.6364E-01
1.6545E-01 1.9897E-01
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.04E-10 3.08E-10 2.35E-10 3.64E-10 1.15E-10 4.44E-10 3.60E-10 5.66E-10
2.53E-10 5.76E-10 9.02E-10 9.16E-10 7.25E-10 2.78E-10 6.53E-11 9.83E-11
1.09E-10 3.77E-10 1.55E-10 6.65E-08
-2.7951E-01 -9.2869E-02 -4.2349E-02 -4.2349E-02 -1.5510E-03 5.5606E-02
6.2183E-02 8.8358E-02 1.0207E-01 1.0207E-01 1.2388E-01 1.3751E-01
1.3751E-01 1.4283E-01 1.5756E-01 1.6739E-01 1.6803E-01 1.6803E-01
1.6974E-01 2.0912E-01
*** TDDFT : computation of excited states ***
Splitting of 40 states in 3 occupied states, and 37 unoccupied states,
giving 55 excitations. Note that spin flip is not possible actually.
So the number of excitation is the half of the product of the number of state
Ground state total energy (Ha) : -1.65353202E+00
Kohn-Sham energy differences,
corresponding total energies and oscillator strengths (X,Y,Z and average)-
(oscillator strengths smaller than 1.e-6 are set to zero)
Transition (Ha) and (eV) Tot. Ene. (Ha) Aver XX YY ZZ
2-> 3 s:1 8.60471E-02 2.34146E+00 -1.56748E+00 6.3660E-02 0.00E+00 1.58E-01 3.30E-02
2-> 4 s:1 8.60471E-02 2.34146E+00 -1.56748E+00 6.3660E-02 0.00E+00 3.30E-02 1.58E-01
2-> 5 s:1 1.46649E-01 3.99051E+00 -1.50688E+00 4.0766E-03 4.19E-03 4.02E-03 4.02E-03
1-> 2 s:2 1.86642E-01 5.07878E+00 -1.46689E+00 8.7055E-02 2.61E-01 5.04E-05 5.04E-05
2-> 6 s:1 2.01115E-01 5.47262E+00 -1.45242E+00 9.2895E-02 2.76E-01 1.43E-03 1.43E-03
2-> 7 s:1 2.13173E-01 5.80074E+00 -1.44036E+00 4.8893E-03 0.00E+00 7.33E-03 7.33E-03
1-> 3 s:1 2.22224E-01 6.04701E+00 -1.43131E+00 1.5652E-01 0.00E+00 3.88E-01 8.12E-02
1-> 4 s:1 2.22224E-01 6.04701E+00 -1.43131E+00 1.5652E-01 0.00E+00 8.12E-02 3.88E-01
1-> 3 s:2 2.37161E-01 6.45349E+00 -1.41637E+00 1.6434E-01 0.00E+00 1.43E-02 4.79E-01
1-> 4 s:2 2.37161E-01 6.45349E+00 -1.41637E+00 1.6434E-01 0.00E+00 4.79E-01 1.43E-02
2-> 8 s:1 2.39295E-01 6.51155E+00 -1.41424E+00 1.7774E-02 4.95E-02 1.92E-03 1.92E-03
2-> 9 s:1 2.51537E-01 6.84467E+00 -1.40199E+00 1.4634E-02 0.00E+00 3.86E-02 5.30E-03
2-> 10 s:1 2.51537E-01 6.84467E+00 -1.40199E+00 1.4635E-02 0.00E+00 5.30E-03 3.86E-02
2-> 11 s:1 2.74136E-01 7.45961E+00 -1.37940E+00 1.2826E-02 3.85E-02 0.00E+00 0.00E+00
1-> 5 s:2 2.77960E-01 7.56367E+00 -1.37557E+00 3.2800E-02 9.67E-02 8.72E-04 8.72E-04
2-> 12 s:1 2.82111E-01 7.67662E+00 -1.37142E+00 1.2939E-01 0.00E+00 3.65E-01 2.35E-02
2-> 13 s:1 2.82111E-01 7.67662E+00 -1.37142E+00 1.2939E-01 0.00E+00 2.35E-02 3.65E-01
1-> 5 s:1 2.82825E-01 7.69606E+00 -1.37071E+00 1.3634E-02 3.90E-02 9.30E-04 9.30E-04
2-> 14 s:1 2.89851E-01 7.88723E+00 -1.36368E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
2-> 15 s:1 3.04718E-01 8.29180E+00 -1.34881E+00 7.1744E-02 2.15E-01 1.44E-04 1.44E-04
2-> 16 s:1 3.20009E-01 8.70789E+00 -1.33352E+00 5.5057E-04 0.00E+00 1.41E-04 1.51E-03
2-> 17 s:1 3.20009E-01 8.70789E+00 -1.33352E+00 5.5097E-04 0.00E+00 1.51E-03 1.41E-04
2-> 18 s:1 3.20583E-01 8.72350E+00 -1.33295E+00 7.1940E-04 0.00E+00 1.08E-03 1.08E-03
2-> 19 s:1 3.22400E-01 8.77295E+00 -1.33113E+00 4.2315E-04 0.00E+00 6.36E-04 6.33E-04
1-> 6 s:2 3.35117E-01 9.11900E+00 -1.31842E+00 2.6590E-02 7.88E-02 4.76E-04 4.76E-04
1-> 6 s:1 3.37291E-01 9.17817E+00 -1.31624E+00 3.3066E-02 9.84E-02 3.94E-04 3.93E-04
1-> 7 s:2 3.41694E-01 9.29796E+00 -1.31184E+00 1.1266E-03 0.00E+00 1.69E-03 1.69E-03
1-> 7 s:1 3.49350E-01 9.50630E+00 -1.30418E+00 1.1095E-03 0.00E+00 1.66E-03 1.66E-03
2-> 20 s:1 3.55920E-01 9.68507E+00 -1.29761E+00 4.1143E-03 1.21E-02 1.21E-04 1.13E-04
1-> 8 s:2 3.67869E-01 1.00102E+01 -1.28566E+00 1.1134E-02 3.34E-02 5.94E-06 5.94E-06
1-> 8 s:1 3.75472E-01 1.02171E+01 -1.27806E+00 1.7182E-02 5.15E-02 8.30E-06 8.30E-06
1-> 9 s:2 3.81581E-01 1.03833E+01 -1.27195E+00 1.1058E-04 0.00E+00 1.56E-04 1.75E-04
1-> 10 s:2 3.81581E-01 1.03833E+01 -1.27195E+00 1.1053E-04 0.00E+00 1.75E-04 1.56E-04
1-> 9 s:1 3.87714E-01 1.05502E+01 -1.26582E+00 3.1492E-04 0.00E+00 8.31E-04 1.14E-04
1-> 10 s:1 3.87714E-01 1.05502E+01 -1.26582E+00 3.1475E-04 0.00E+00 1.14E-04 8.30E-04
1-> 11 s:2 4.03387E-01 1.09767E+01 -1.25014E+00 1.4945E-02 4.48E-02 1.74E-05 1.73E-05
1-> 11 s:1 4.10312E-01 1.11652E+01 -1.24322E+00 7.5439E-03 2.26E-02 1.15E-05 1.14E-05
1-> 12 s:2 4.17025E-01 1.13478E+01 -1.23651E+00 4.3125E-02 0.00E+00 5.04E-02 7.90E-02
1-> 13 s:2 4.17025E-01 1.13478E+01 -1.23651E+00 4.3133E-02 0.00E+00 7.90E-02 5.04E-02
1-> 12 s:1 4.18287E-01 1.13822E+01 -1.23524E+00 4.6474E-02 0.00E+00 1.31E-01 8.43E-03
1-> 13 s:1 4.18287E-01 1.13822E+01 -1.23524E+00 4.6474E-02 0.00E+00 8.43E-03 1.31E-01
1-> 14 s:2 4.22342E-01 1.14925E+01 -1.23119E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 14 s:1 4.26027E-01 1.15928E+01 -1.22751E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 15 s:2 4.37069E-01 1.18932E+01 -1.21646E+00 1.9652E-02 5.89E-02 7.23E-06 7.25E-06
1-> 15 s:1 4.40894E-01 1.19973E+01 -1.21264E+00 2.2247E-02 6.67E-02 4.06E-06 4.08E-06
1-> 16 s:2 4.46898E-01 1.21607E+01 -1.20663E+00 1.5148E-04 0.00E+00 2.27E-04 2.27E-04
1-> 17 s:2 4.47544E-01 1.21783E+01 -1.20599E+00 5.7367E-04 0.00E+00 5.25E-06 1.72E-03
1-> 18 s:2 4.47544E-01 1.21783E+01 -1.20599E+00 5.7339E-04 0.00E+00 1.71E-03 5.28E-06
1-> 19 s:2 4.49254E-01 1.22248E+01 -1.20428E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 16 s:1 4.56186E-01 1.24134E+01 -1.19735E+00 1.5828E-03 0.00E+00 4.04E-04 4.34E-03
1-> 17 s:1 4.56186E-01 1.24134E+01 -1.19735E+00 1.5824E-03 0.00E+00 4.34E-03 4.03E-04
1-> 18 s:1 4.56759E-01 1.24290E+01 -1.19677E+00 1.2839E-04 0.00E+00 1.92E-04 1.93E-04
1-> 19 s:1 4.58577E-01 1.24785E+01 -1.19496E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 20 s:2 4.88635E-01 1.32964E+01 -1.16490E+00 1.9410E-02 5.79E-02 1.46E-04 1.49E-04
1-> 20 s:1 4.92096E-01 1.33906E+01 -1.16144E+00 3.4497E-02 1.03E-01 5.72E-05 5.92E-05
Sum of osc. strength : 1.794293E+00
TDDFT mixed excitation energies (at most 40 of them are printed),
and corresponding total energies.
Excit# (Ha) and (eV) total energy (Ha) major contributions
1 8.85536E-02 2.40967E+00 -1.564978E+00 0.92( 2-> 3)(1) 0.07( 2-> 4)(1)
0.00( 1-> 3)(2) 0.00( 1-> 4)(2)
2 8.85537E-02 2.40967E+00 -1.564978E+00 0.92( 2-> 4)(1) 0.07( 2-> 3)(1)
0.00( 1-> 4)(2) 0.00( 1-> 3)(2)
3 1.44853E-01 3.94165E+00 -1.508679E+00 0.99( 2-> 5)(1) 0.01( 1-> 2)(2)
0.00( 2-> 6)(1) 0.00( 1-> 5)(2)
4 1.88007E-01 5.11592E+00 -1.465525E+00 0.52( 1-> 2)(2) 0.47( 2-> 6)(1)
0.00( 2-> 5)(1) 0.00( 2-> 8)(1)
5 2.03983E-01 5.55067E+00 -1.449549E+00 1.00( 2-> 7)(1) 0.00( 2-> 18)(1)
0.00( 2-> 19)(1) 0.00( 1-> 7)(1)
6 2.05299E-01 5.58646E+00 -1.448233E+00 0.52( 2-> 6)(1) 0.45( 1-> 2)(2)
0.01( 2-> 15)(1) 0.01( 2-> 5)(1)
7 2.07481E-01 5.64586E+00 -1.446051E+00 0.53( 1-> 4)(1) 0.37( 1-> 3)(2)
0.05( 1-> 3)(1) 0.03( 1-> 4)(2)
8 2.07481E-01 5.64586E+00 -1.446051E+00 0.53( 1-> 3)(1) 0.37( 1-> 4)(2)
0.05( 1-> 4)(1) 0.03( 1-> 3)(2)
9 2.36182E-01 6.42683E+00 -1.417350E+00 0.98( 2-> 8)(1) 0.01( 1-> 5)(2)
0.00( 1-> 5)(1) 0.00( 2-> 11)(1)
10 2.42181E-01 6.59008E+00 -1.411351E+00 0.95( 2-> 9)(1) 0.02( 1-> 3)(1)
0.01( 1-> 4)(2) 0.01( 2-> 12)(1)
11 2.42181E-01 6.59009E+00 -1.411351E+00 0.95( 2-> 10)(1) 0.02( 1-> 4)(1)
0.01( 1-> 3)(2) 0.01( 2-> 13)(1)
12 2.56645E-01 6.98367E+00 -1.396887E+00 0.43( 1-> 4)(2) 0.18( 1-> 3)(1)
0.17( 2-> 12)(1) 0.13( 1-> 4)(1)
13 2.56645E-01 6.98367E+00 -1.396887E+00 0.43( 1-> 3)(2) 0.18( 1-> 4)(1)
0.17( 2-> 13)(1) 0.13( 1-> 3)(1)
14 2.69421E-01 7.33132E+00 -1.384111E+00 0.91( 2-> 11)(1) 0.08( 1-> 5)(2)
0.00( 2-> 15)(1) 0.00( 1-> 5)(1)
15 2.75834E-01 7.50583E+00 -1.377698E+00 0.73( 1-> 5)(2) 0.20( 1-> 5)(1)
0.06( 2-> 11)(1) 0.00( 2-> 8)(1)
16 2.78853E-01 7.58797E+00 -1.374679E+00 1.00( 2-> 14)(1) 0.00( 1-> 14)(1)
0.00( 1-> 14)(2) 0.00( 2-> 20)(1)
17 2.83500E-01 7.71443E+00 -1.370032E+00 0.74( 2-> 13)(1) 0.09( 1-> 3)(2)
0.07( 1-> 4)(1) 0.04( 1-> 4)(2)
18 2.83501E-01 7.71444E+00 -1.370031E+00 0.74( 2-> 12)(1) 0.09( 1-> 4)(2)
0.07( 1-> 3)(1) 0.04( 1-> 3)(2)
19 2.85278E-01 7.76280E+00 -1.368254E+00 0.79( 1-> 5)(1) 0.16( 1-> 5)(2)
0.03( 2-> 11)(1) 0.01( 2-> 15)(1)
20 3.03294E-01 8.25305E+00 -1.350238E+00 0.96( 2-> 15)(1) 0.01( 1-> 2)(2)
0.01( 1-> 5)(2) 0.00( 1-> 6)(1)
Oscillator strengths : (elements smaller than 1.e-6 are set to zero)
Excit# (Ha) Average XX YY ZZ XY XZ YZ
1 8.85536E-02 4.167E-02 0.000E+00 7.250E-02 5.253E-02 -2.38E-06 -2.03E-06 6.17E-02
2 8.85537E-02 4.167E-02 0.000E+00 5.253E-02 7.250E-02 0.00E+00 0.00E+00 -6.17E-02
3 1.44853E-01 1.031E-02 2.330E-02 3.819E-03 3.819E-03 -9.43E-03 -9.43E-03 3.82E-03
4 1.88007E-01 6.101E-04 5.826E-04 6.241E-04 6.235E-04 6.03E-04 6.03E-04 6.24E-04
5 2.03983E-01 5.222E-03 0.000E+00 7.837E-03 7.828E-03 3.34E-05 -3.34E-05 -7.83E-03
6 2.05299E-01 1.516E-01 4.527E-01 1.069E-03 1.077E-03 2.20E-02 2.21E-02 1.07E-03
7 2.07481E-01 1.459E-03 0.000E+00 6.603E-05 4.311E-03 1.86E-06 -1.51E-05 -5.33E-04
8 2.07481E-01 1.459E-03 0.000E+00 4.312E-03 6.588E-05 2.01E-06 0.00E+00 5.33E-04
9 2.36182E-01 2.695E-02 7.777E-02 1.547E-03 1.546E-03 -1.10E-02 -1.10E-02 1.55E-03
10 2.42181E-01 6.335E-02 0.000E+00 1.558E-01 3.430E-02 -1.65E-05 -7.73E-06 7.31E-02
11 2.42181E-01 6.335E-02 0.000E+00 3.430E-02 1.557E-01 5.64E-06 -1.20E-05 -7.31E-02
12 2.56645E-01 9.367E-02 0.000E+00 2.598E-01 2.118E-02 0.00E+00 0.00E+00 -7.42E-02
13 2.56645E-01 9.366E-02 0.000E+00 2.118E-02 2.598E-01 0.00E+00 -1.41E-06 7.42E-02
14 2.69421E-01 2.744E-02 8.223E-02 4.474E-05 4.453E-05 1.92E-03 1.91E-03 4.46E-05
15 2.75834E-01 1.478E-03 3.775E-03 3.306E-04 3.299E-04 1.12E-03 1.12E-03 3.30E-04
16 2.78853E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
17 2.83500E-01 2.889E-01 0.000E+00 1.376E-01 7.291E-01 2.35E-05 -5.42E-05 -3.17E-01
18 2.83501E-01 2.889E-01 0.000E+00 7.291E-01 1.376E-01 -4.80E-05 -2.08E-05 3.17E-01
19 2.85278E-01 7.619E-03 1.843E-02 2.213E-03 2.214E-03 6.39E-03 6.39E-03 2.21E-03
20 3.03294E-01 8.567E-02 2.570E-01 4.820E-06 4.882E-06 -1.11E-03 -1.12E-03 4.85E-06
21 3.11079E-01 3.459E-03 0.000E+00 3.070E-03 7.308E-03 1.79E-06 -2.75E-06 -4.74E-03
22 3.11079E-01 3.459E-03 0.000E+00 7.308E-03 3.069E-03 -4.31E-06 -2.80E-06 4.74E-03
23 3.11980E-01 3.143E-04 0.000E+00 4.710E-04 4.720E-04 0.00E+00 0.00E+00 -4.72E-04
24 3.16168E-01 5.889E-04 0.000E+00 8.846E-04 8.820E-04 -1.96E-06 1.95E-06 -8.83E-04
25 3.29530E-01 2.291E-03 6.730E-03 7.140E-05 7.166E-05 -6.93E-04 -6.94E-04 7.15E-05
26 3.37820E-01 1.392E-03 0.000E+00 2.089E-03 2.087E-03 -5.40E-06 5.39E-06 -2.09E-03
27 3.40237E-01 7.869E-02 2.350E-01 5.152E-04 5.179E-04 -1.10E-02 -1.10E-02 5.17E-04
28 3.46719E-01 7.752E-04 0.000E+00 1.163E-03 1.163E-03 1.81E-06 -1.81E-06 -1.16E-03
29 3.53745E-01 8.265E-04 2.273E-03 1.054E-04 1.009E-04 4.90E-04 4.79E-04 1.03E-04
30 3.65278E-01 1.597E-04 4.756E-04 1.632E-06 1.771E-06 -2.79E-05 -2.90E-05 1.70E-06
31 3.78316E-01 2.150E-04 0.000E+00 3.247E-04 3.203E-04 -1.22E-06 1.21E-06 -3.23E-04
32 3.78317E-01 2.153E-04 0.000E+00 3.206E-04 3.253E-04 1.00E-06 1.01E-06 3.23E-04
33 3.79724E-01 4.670E-03 1.389E-02 5.989E-05 6.034E-05 9.12E-04 9.15E-04 6.01E-05
34 3.86471E-01 3.260E-04 0.000E+00 5.657E-04 4.123E-04 0.00E+00 0.00E+00 -4.83E-04
35 3.86471E-01 3.257E-04 0.000E+00 4.121E-04 5.649E-04 0.00E+00 0.00E+00 4.82E-04
36 4.02176E-01 4.606E-03 1.380E-02 8.934E-06 9.133E-06 3.51E-04 3.55E-04 9.03E-06
37 4.09343E-01 2.181E-03 0.000E+00 5.646E-03 8.965E-04 0.00E+00 0.00E+00 -2.25E-03
38 4.09344E-01 2.181E-03 0.000E+00 8.954E-04 5.646E-03 0.00E+00 0.00E+00 2.25E-03
39 4.13970E-01 1.105E-02 3.300E-02 7.730E-05 7.926E-05 1.60E-03 1.62E-03 7.83E-05
40 4.16086E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
41 4.20991E-01 1.236E-01 0.000E+00 1.587E-02 3.549E-01 9.34E-06 -4.42E-05 -7.50E-02
42 4.20991E-01 1.236E-01 0.000E+00 3.549E-01 1.586E-02 -1.19E-05 -2.52E-06 7.50E-02
43 4.21594E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
44 4.32804E-01 1.786E-03 5.341E-03 9.186E-06 9.408E-06 -2.21E-04 -2.24E-04 9.30E-06
45 4.42944E-01 1.647E-04 0.000E+00 2.468E-04 2.472E-04 0.00E+00 0.00E+00 -2.47E-04
46 4.43664E-01 1.098E-03 0.000E+00 2.487E-03 8.059E-04 0.00E+00 0.00E+00 -1.42E-03
47 4.43664E-01 1.099E-03 0.000E+00 8.055E-04 2.490E-03 0.00E+00 0.00E+00 1.42E-03
48 4.45470E-01 4.921E-06 0.000E+00 7.380E-06 7.383E-06 0.00E+00 0.00E+00 -7.38E-06
49 4.48718E-01 6.809E-02 2.043E-01 0.000E+00 0.000E+00 5.63E-06 -2.51E-06 0.00E+00
50 4.53430E-01 1.350E-03 0.000E+00 2.676E-03 1.374E-03 0.00E+00 0.00E+00 -1.92E-03
51 4.53430E-01 1.350E-03 0.000E+00 1.374E-03 2.674E-03 -2.52E-06 -3.51E-06 1.92E-03
52 4.53752E-01 8.413E-05 0.000E+00 1.263E-04 1.261E-04 0.00E+00 0.00E+00 -1.26E-04
53 4.56161E-01 3.050E-06 0.000E+00 4.533E-06 4.605E-06 0.00E+00 0.00E+00 -4.57E-06
54 4.82805E-01 3.863E-04 1.132E-03 1.353E-05 1.355E-05 1.24E-04 1.24E-04 1.35E-05
55 5.04408E-01 5.893E-02 1.766E-01 1.043E-04 1.046E-04 -4.29E-03 -4.30E-03 1.04E-04
Sum of osc. strength : 1.794293E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.168E-10, diffor: 0.000E+00, }
etotal : -1.65353202E+00
entropy : 0.00000000E+00
fermie : -1.56945437E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.0853E-01, 5.7143E-01, 5.7143E-01, H]
- [ 5.9148E-01, 5.7143E-01, 5.7143E-01, Be]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.700115 0.608514 1.308629 0.091601
2 2.00000 0.582596 0.274830 0.857426 0.307766
---------------------------------------------------------------------
Sum: 1.282711 0.883344 2.166055 0.399367
Total magnetization (from the atomic spheres): 0.399367
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.296E-11; max= 91.681E-11
reduced coordinates (array xred) for 2 atoms
0.408527378357 0.571428571429 0.571428571429
0.591475382043 0.571428571429 0.571428571429
cartesian coordinates (angstrom) at end:
1 3.02656728796273 4.23341766872000 4.23341766872000
2 4.38193408266800 4.23341766872000 4.23341766872000
length scales= 14.000000000000 14.000000000000 14.000000000000 bohr
= 7.408480920260 7.408480920260 7.408480920260 angstroms
prteigrs : about to open file t62o_DS3_EIG
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29312 -0.15695 -0.07090 -0.07090 -0.01030 0.04417 0.05623 0.08235
0.09459 0.09459 0.11719 0.12517 0.12517 0.13291 0.14777 0.16306
0.16306 0.16364 0.16545 0.19897
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.27951 -0.09287 -0.04235 -0.04235 -0.00155 0.05561 0.06218 0.08836
0.10207 0.10207 0.12388 0.13751 0.13751 0.14283 0.15756 0.16739
0.16803 0.16803 0.16974 0.20912
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 1473, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -1, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 8.000 => boxcut(ratio)= 2.01960
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62o_DS2_WFK
================================================================================
prteigrs : about to open file t62o_DS4_EIG
SPIN UP channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.76E-10 2.49E-10 4.32E-10 9.17E-10 7.07E-10 3.70E-10 4.81E-10 1.93E-10
1.60E-10 8.91E-10 3.11E-10 3.47E-10 5.29E-10 2.06E-10 4.36E-10 2.37E-10
4.66E-10 2.83E-10 5.87E-10 7.19E-08
-2.9312E-01 -1.5695E-01 -7.0898E-02 -7.0898E-02 -1.0297E-02 4.4170E-02
5.6228E-02 8.2350E-02 9.4592E-02 9.4592E-02 1.1719E-01 1.2517E-01
1.2517E-01 1.3291E-01 1.4777E-01 1.6306E-01 1.6306E-01 1.6364E-01
1.6545E-01 1.9897E-01
SPIN DOWN channel
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.04E-10 3.08E-10 2.35E-10 3.64E-10 1.15E-10 4.44E-10 3.60E-10 5.66E-10
2.53E-10 5.76E-10 9.02E-10 9.16E-10 7.25E-10 2.78E-10 6.53E-11 9.83E-11
1.09E-10 3.77E-10 1.55E-10 6.65E-08
-2.7951E-01 -9.2869E-02 -4.2349E-02 -4.2349E-02 -1.5510E-03 5.5606E-02
6.2183E-02 8.8358E-02 1.0207E-01 1.0207E-01 1.2388E-01 1.3751E-01
1.3751E-01 1.4283E-01 1.5756E-01 1.6739E-01 1.6803E-01 1.6803E-01
1.6974E-01 2.0912E-01
*** TDDFT : computation of excited states ***
Splitting of 40 states in 3 occupied states, and 37 unoccupied states,
giving 55 excitations. Note that spin flip is not possible actually.
So the number of excitation is the half of the product of the number of state
Ground state total energy (Ha) : -1.65353202E+00
Kohn-Sham energy differences,
corresponding total energies and oscillator strengths (X,Y,Z and average)-
(oscillator strengths smaller than 1.e-6 are set to zero)
Transition (Ha) and (eV) Tot. Ene. (Ha) Aver XX YY ZZ
2-> 3 s:1 8.60471E-02 2.34146E+00 -1.56748E+00 6.3660E-02 0.00E+00 1.58E-01 3.30E-02
2-> 4 s:1 8.60471E-02 2.34146E+00 -1.56748E+00 6.3660E-02 0.00E+00 3.30E-02 1.58E-01
2-> 5 s:1 1.46649E-01 3.99051E+00 -1.50688E+00 4.0766E-03 4.19E-03 4.02E-03 4.02E-03
1-> 2 s:2 1.86642E-01 5.07878E+00 -1.46689E+00 8.7055E-02 2.61E-01 5.04E-05 5.04E-05
2-> 6 s:1 2.01115E-01 5.47262E+00 -1.45242E+00 9.2895E-02 2.76E-01 1.43E-03 1.43E-03
2-> 7 s:1 2.13173E-01 5.80074E+00 -1.44036E+00 4.8893E-03 0.00E+00 7.33E-03 7.33E-03
1-> 3 s:1 2.22224E-01 6.04701E+00 -1.43131E+00 1.5652E-01 0.00E+00 3.88E-01 8.12E-02
1-> 4 s:1 2.22224E-01 6.04701E+00 -1.43131E+00 1.5652E-01 0.00E+00 8.12E-02 3.88E-01
1-> 3 s:2 2.37161E-01 6.45349E+00 -1.41637E+00 1.6434E-01 0.00E+00 1.43E-02 4.79E-01
1-> 4 s:2 2.37161E-01 6.45349E+00 -1.41637E+00 1.6434E-01 0.00E+00 4.79E-01 1.43E-02
2-> 8 s:1 2.39295E-01 6.51155E+00 -1.41424E+00 1.7774E-02 4.95E-02 1.92E-03 1.92E-03
2-> 9 s:1 2.51537E-01 6.84467E+00 -1.40199E+00 1.4634E-02 0.00E+00 3.86E-02 5.30E-03
2-> 10 s:1 2.51537E-01 6.84467E+00 -1.40199E+00 1.4635E-02 0.00E+00 5.30E-03 3.86E-02
2-> 11 s:1 2.74136E-01 7.45961E+00 -1.37940E+00 1.2826E-02 3.85E-02 0.00E+00 0.00E+00
1-> 5 s:2 2.77960E-01 7.56367E+00 -1.37557E+00 3.2800E-02 9.67E-02 8.72E-04 8.72E-04
2-> 12 s:1 2.82111E-01 7.67662E+00 -1.37142E+00 1.2939E-01 0.00E+00 3.65E-01 2.35E-02
2-> 13 s:1 2.82111E-01 7.67662E+00 -1.37142E+00 1.2939E-01 0.00E+00 2.35E-02 3.65E-01
1-> 5 s:1 2.82825E-01 7.69606E+00 -1.37071E+00 1.3634E-02 3.90E-02 9.30E-04 9.30E-04
2-> 14 s:1 2.89851E-01 7.88723E+00 -1.36368E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
2-> 15 s:1 3.04718E-01 8.29180E+00 -1.34881E+00 7.1744E-02 2.15E-01 1.44E-04 1.44E-04
2-> 16 s:1 3.20009E-01 8.70789E+00 -1.33352E+00 5.5057E-04 0.00E+00 1.41E-04 1.51E-03
2-> 17 s:1 3.20009E-01 8.70789E+00 -1.33352E+00 5.5097E-04 0.00E+00 1.51E-03 1.41E-04
2-> 18 s:1 3.20583E-01 8.72350E+00 -1.33295E+00 7.1940E-04 0.00E+00 1.08E-03 1.08E-03
2-> 19 s:1 3.22400E-01 8.77295E+00 -1.33113E+00 4.2315E-04 0.00E+00 6.36E-04 6.33E-04
1-> 6 s:2 3.35117E-01 9.11900E+00 -1.31842E+00 2.6590E-02 7.88E-02 4.76E-04 4.76E-04
1-> 6 s:1 3.37291E-01 9.17817E+00 -1.31624E+00 3.3066E-02 9.84E-02 3.94E-04 3.93E-04
1-> 7 s:2 3.41694E-01 9.29796E+00 -1.31184E+00 1.1266E-03 0.00E+00 1.69E-03 1.69E-03
1-> 7 s:1 3.49350E-01 9.50630E+00 -1.30418E+00 1.1095E-03 0.00E+00 1.66E-03 1.66E-03
2-> 20 s:1 3.55920E-01 9.68507E+00 -1.29761E+00 4.1143E-03 1.21E-02 1.21E-04 1.13E-04
1-> 8 s:2 3.67869E-01 1.00102E+01 -1.28566E+00 1.1134E-02 3.34E-02 5.94E-06 5.94E-06
1-> 8 s:1 3.75472E-01 1.02171E+01 -1.27806E+00 1.7182E-02 5.15E-02 8.30E-06 8.30E-06
1-> 9 s:2 3.81581E-01 1.03833E+01 -1.27195E+00 1.1058E-04 0.00E+00 1.56E-04 1.75E-04
1-> 10 s:2 3.81581E-01 1.03833E+01 -1.27195E+00 1.1053E-04 0.00E+00 1.75E-04 1.56E-04
1-> 9 s:1 3.87714E-01 1.05502E+01 -1.26582E+00 3.1492E-04 0.00E+00 8.31E-04 1.14E-04
1-> 10 s:1 3.87714E-01 1.05502E+01 -1.26582E+00 3.1475E-04 0.00E+00 1.14E-04 8.30E-04
1-> 11 s:2 4.03387E-01 1.09767E+01 -1.25014E+00 1.4945E-02 4.48E-02 1.74E-05 1.73E-05
1-> 11 s:1 4.10312E-01 1.11652E+01 -1.24322E+00 7.5439E-03 2.26E-02 1.15E-05 1.14E-05
1-> 12 s:2 4.17025E-01 1.13478E+01 -1.23651E+00 4.3125E-02 0.00E+00 5.04E-02 7.90E-02
1-> 13 s:2 4.17025E-01 1.13478E+01 -1.23651E+00 4.3133E-02 0.00E+00 7.90E-02 5.04E-02
1-> 12 s:1 4.18287E-01 1.13822E+01 -1.23524E+00 4.6474E-02 0.00E+00 1.31E-01 8.43E-03
1-> 13 s:1 4.18287E-01 1.13822E+01 -1.23524E+00 4.6474E-02 0.00E+00 8.43E-03 1.31E-01
1-> 14 s:2 4.22342E-01 1.14925E+01 -1.23119E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 14 s:1 4.26027E-01 1.15928E+01 -1.22751E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 15 s:2 4.37069E-01 1.18932E+01 -1.21646E+00 1.9652E-02 5.89E-02 7.23E-06 7.25E-06
1-> 15 s:1 4.40894E-01 1.19973E+01 -1.21264E+00 2.2247E-02 6.67E-02 4.06E-06 4.08E-06
1-> 16 s:2 4.46898E-01 1.21607E+01 -1.20663E+00 1.5148E-04 0.00E+00 2.27E-04 2.27E-04
1-> 17 s:2 4.47544E-01 1.21783E+01 -1.20599E+00 5.7367E-04 0.00E+00 5.25E-06 1.72E-03
1-> 18 s:2 4.47544E-01 1.21783E+01 -1.20599E+00 5.7339E-04 0.00E+00 1.71E-03 5.28E-06
1-> 19 s:2 4.49254E-01 1.22248E+01 -1.20428E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 16 s:1 4.56186E-01 1.24134E+01 -1.19735E+00 1.5828E-03 0.00E+00 4.04E-04 4.34E-03
1-> 17 s:1 4.56186E-01 1.24134E+01 -1.19735E+00 1.5824E-03 0.00E+00 4.34E-03 4.03E-04
1-> 18 s:1 4.56759E-01 1.24290E+01 -1.19677E+00 1.2839E-04 0.00E+00 1.92E-04 1.93E-04
1-> 19 s:1 4.58577E-01 1.24785E+01 -1.19496E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 20 s:2 4.88635E-01 1.32964E+01 -1.16490E+00 1.9410E-02 5.79E-02 1.46E-04 1.49E-04
1-> 20 s:1 4.92096E-01 1.33906E+01 -1.16144E+00 3.4497E-02 1.03E-01 5.72E-05 5.92E-05
Sum of osc. strength : 1.794293E+00
TDDFT mixed excitation energies (at most 40 of them are printed),
and corresponding total energies.
Excit# (Ha) and (eV) total energy (Ha) major contributions
1 8.85536E-02 2.40967E+00 -1.564978E+00 0.92( 2-> 3)(1) 0.07( 2-> 4)(1)
0.00( 1-> 3)(2) 0.00( 1-> 4)(2)
2 8.85537E-02 2.40967E+00 -1.564978E+00 0.92( 2-> 4)(1) 0.07( 2-> 3)(1)
0.00( 1-> 4)(2) 0.00( 1-> 3)(2)
3 1.44853E-01 3.94165E+00 -1.508679E+00 0.99( 2-> 5)(1) 0.01( 1-> 2)(2)
0.00( 2-> 6)(1) 0.00( 1-> 5)(2)
4 1.88007E-01 5.11592E+00 -1.465525E+00 0.52( 1-> 2)(2) 0.47( 2-> 6)(1)
0.00( 2-> 5)(1) 0.00( 2-> 8)(1)
5 2.03983E-01 5.55067E+00 -1.449549E+00 1.00( 2-> 7)(1) 0.00( 2-> 18)(1)
0.00( 2-> 19)(1) 0.00( 1-> 7)(1)
6 2.05299E-01 5.58646E+00 -1.448233E+00 0.52( 2-> 6)(1) 0.45( 1-> 2)(2)
0.01( 2-> 15)(1) 0.01( 2-> 5)(1)
7 2.07481E-01 5.64586E+00 -1.446051E+00 0.53( 1-> 4)(1) 0.37( 1-> 3)(2)
0.05( 1-> 3)(1) 0.03( 1-> 4)(2)
8 2.07481E-01 5.64586E+00 -1.446051E+00 0.53( 1-> 3)(1) 0.37( 1-> 4)(2)
0.05( 1-> 4)(1) 0.03( 1-> 3)(2)
9 2.36182E-01 6.42683E+00 -1.417350E+00 0.98( 2-> 8)(1) 0.01( 1-> 5)(2)
0.00( 1-> 5)(1) 0.00( 2-> 11)(1)
10 2.42181E-01 6.59008E+00 -1.411351E+00 0.95( 2-> 9)(1) 0.02( 1-> 3)(1)
0.01( 1-> 4)(2) 0.01( 2-> 12)(1)
11 2.42181E-01 6.59009E+00 -1.411351E+00 0.95( 2-> 10)(1) 0.02( 1-> 4)(1)
0.01( 1-> 3)(2) 0.01( 2-> 13)(1)
12 2.56645E-01 6.98367E+00 -1.396887E+00 0.43( 1-> 4)(2) 0.18( 1-> 3)(1)
0.17( 2-> 12)(1) 0.13( 1-> 4)(1)
13 2.56645E-01 6.98367E+00 -1.396887E+00 0.43( 1-> 3)(2) 0.18( 1-> 4)(1)
0.17( 2-> 13)(1) 0.13( 1-> 3)(1)
14 2.69421E-01 7.33132E+00 -1.384111E+00 0.91( 2-> 11)(1) 0.08( 1-> 5)(2)
0.00( 2-> 15)(1) 0.00( 1-> 5)(1)
15 2.75834E-01 7.50583E+00 -1.377698E+00 0.73( 1-> 5)(2) 0.20( 1-> 5)(1)
0.06( 2-> 11)(1) 0.00( 2-> 8)(1)
16 2.78853E-01 7.58797E+00 -1.374679E+00 1.00( 2-> 14)(1) 0.00( 1-> 14)(1)
0.00( 1-> 14)(2) 0.00( 2-> 20)(1)
17 2.83500E-01 7.71443E+00 -1.370032E+00 0.74( 2-> 13)(1) 0.09( 1-> 3)(2)
0.07( 1-> 4)(1) 0.04( 1-> 4)(2)
18 2.83501E-01 7.71444E+00 -1.370031E+00 0.74( 2-> 12)(1) 0.09( 1-> 4)(2)
0.07( 1-> 3)(1) 0.04( 1-> 3)(2)
19 2.85278E-01 7.76280E+00 -1.368254E+00 0.79( 1-> 5)(1) 0.16( 1-> 5)(2)
0.03( 2-> 11)(1) 0.01( 2-> 15)(1)
20 3.03294E-01 8.25305E+00 -1.350238E+00 0.96( 2-> 15)(1) 0.01( 1-> 2)(2)
0.01( 1-> 5)(2) 0.00( 1-> 6)(1)
Oscillator strengths : (elements smaller than 1.e-6 are set to zero)
Excit# (Ha) Average XX YY ZZ XY XZ YZ
1 8.85536E-02 4.167E-02 0.000E+00 7.250E-02 5.253E-02 -2.38E-06 -2.03E-06 6.17E-02
2 8.85537E-02 4.167E-02 0.000E+00 5.253E-02 7.250E-02 0.00E+00 0.00E+00 -6.17E-02
3 1.44853E-01 1.031E-02 2.330E-02 3.819E-03 3.819E-03 -9.43E-03 -9.43E-03 3.82E-03
4 1.88007E-01 6.101E-04 5.826E-04 6.241E-04 6.235E-04 6.03E-04 6.03E-04 6.24E-04
5 2.03983E-01 5.222E-03 0.000E+00 7.837E-03 7.828E-03 3.34E-05 -3.34E-05 -7.83E-03
6 2.05299E-01 1.516E-01 4.527E-01 1.069E-03 1.077E-03 2.20E-02 2.21E-02 1.07E-03
7 2.07481E-01 1.459E-03 0.000E+00 6.603E-05 4.311E-03 1.86E-06 -1.51E-05 -5.33E-04
8 2.07481E-01 1.459E-03 0.000E+00 4.312E-03 6.588E-05 2.01E-06 0.00E+00 5.33E-04
9 2.36182E-01 2.695E-02 7.777E-02 1.547E-03 1.546E-03 -1.10E-02 -1.10E-02 1.55E-03
10 2.42181E-01 6.335E-02 0.000E+00 1.558E-01 3.430E-02 -1.65E-05 -7.73E-06 7.31E-02
11 2.42181E-01 6.335E-02 0.000E+00 3.430E-02 1.557E-01 5.64E-06 -1.20E-05 -7.31E-02
12 2.56645E-01 9.367E-02 0.000E+00 2.598E-01 2.118E-02 0.00E+00 0.00E+00 -7.42E-02
13 2.56645E-01 9.366E-02 0.000E+00 2.118E-02 2.598E-01 0.00E+00 -1.41E-06 7.42E-02
14 2.69421E-01 2.744E-02 8.223E-02 4.474E-05 4.453E-05 1.92E-03 1.91E-03 4.46E-05
15 2.75834E-01 1.478E-03 3.775E-03 3.306E-04 3.299E-04 1.12E-03 1.12E-03 3.30E-04
16 2.78853E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
17 2.83500E-01 2.889E-01 0.000E+00 1.376E-01 7.291E-01 2.35E-05 -5.42E-05 -3.17E-01
18 2.83501E-01 2.889E-01 0.000E+00 7.291E-01 1.376E-01 -4.80E-05 -2.08E-05 3.17E-01
19 2.85278E-01 7.619E-03 1.843E-02 2.213E-03 2.214E-03 6.39E-03 6.39E-03 2.21E-03
20 3.03294E-01 8.567E-02 2.570E-01 4.820E-06 4.882E-06 -1.11E-03 -1.12E-03 4.85E-06
21 3.11079E-01 3.459E-03 0.000E+00 3.070E-03 7.308E-03 1.79E-06 -2.75E-06 -4.74E-03
22 3.11079E-01 3.459E-03 0.000E+00 7.308E-03 3.069E-03 -4.31E-06 -2.80E-06 4.74E-03
23 3.11980E-01 3.143E-04 0.000E+00 4.710E-04 4.720E-04 0.00E+00 0.00E+00 -4.72E-04
24 3.16168E-01 5.889E-04 0.000E+00 8.846E-04 8.820E-04 -1.96E-06 1.95E-06 -8.83E-04
25 3.29530E-01 2.291E-03 6.730E-03 7.140E-05 7.166E-05 -6.93E-04 -6.94E-04 7.15E-05
26 3.37820E-01 1.392E-03 0.000E+00 2.089E-03 2.087E-03 -5.40E-06 5.39E-06 -2.09E-03
27 3.40237E-01 7.869E-02 2.350E-01 5.152E-04 5.179E-04 -1.10E-02 -1.10E-02 5.17E-04
28 3.46719E-01 7.752E-04 0.000E+00 1.163E-03 1.163E-03 1.81E-06 -1.81E-06 -1.16E-03
29 3.53745E-01 8.265E-04 2.273E-03 1.054E-04 1.009E-04 4.90E-04 4.79E-04 1.03E-04
30 3.65278E-01 1.597E-04 4.756E-04 1.632E-06 1.771E-06 -2.79E-05 -2.90E-05 1.70E-06
31 3.78316E-01 2.150E-04 0.000E+00 3.247E-04 3.203E-04 -1.22E-06 1.21E-06 -3.23E-04
32 3.78317E-01 2.153E-04 0.000E+00 3.206E-04 3.253E-04 1.00E-06 1.01E-06 3.23E-04
33 3.79724E-01 4.670E-03 1.389E-02 5.989E-05 6.034E-05 9.12E-04 9.15E-04 6.01E-05
34 3.86471E-01 3.260E-04 0.000E+00 5.657E-04 4.123E-04 0.00E+00 0.00E+00 -4.83E-04
35 3.86471E-01 3.257E-04 0.000E+00 4.121E-04 5.649E-04 0.00E+00 0.00E+00 4.82E-04
36 4.02176E-01 4.606E-03 1.380E-02 8.934E-06 9.133E-06 3.51E-04 3.55E-04 9.03E-06
37 4.09343E-01 2.181E-03 0.000E+00 5.646E-03 8.965E-04 0.00E+00 0.00E+00 -2.25E-03
38 4.09344E-01 2.181E-03 0.000E+00 8.954E-04 5.646E-03 0.00E+00 0.00E+00 2.25E-03
39 4.13970E-01 1.105E-02 3.300E-02 7.730E-05 7.926E-05 1.60E-03 1.62E-03 7.83E-05
40 4.16086E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
41 4.20991E-01 1.236E-01 0.000E+00 1.587E-02 3.549E-01 9.34E-06 -4.42E-05 -7.50E-02
42 4.20991E-01 1.236E-01 0.000E+00 3.549E-01 1.586E-02 -1.19E-05 -2.52E-06 7.50E-02
43 4.21594E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
44 4.32804E-01 1.786E-03 5.341E-03 9.186E-06 9.408E-06 -2.21E-04 -2.24E-04 9.30E-06
45 4.42944E-01 1.647E-04 0.000E+00 2.468E-04 2.472E-04 0.00E+00 0.00E+00 -2.47E-04
46 4.43664E-01 1.098E-03 0.000E+00 2.487E-03 8.059E-04 0.00E+00 0.00E+00 -1.42E-03
47 4.43664E-01 1.099E-03 0.000E+00 8.055E-04 2.490E-03 0.00E+00 0.00E+00 1.42E-03
48 4.45470E-01 4.921E-06 0.000E+00 7.380E-06 7.383E-06 0.00E+00 0.00E+00 -7.38E-06
49 4.48718E-01 6.809E-02 2.043E-01 0.000E+00 0.000E+00 5.63E-06 -2.51E-06 0.00E+00
50 4.53430E-01 1.350E-03 0.000E+00 2.676E-03 1.374E-03 0.00E+00 0.00E+00 -1.92E-03
51 4.53430E-01 1.350E-03 0.000E+00 1.374E-03 2.674E-03 -2.52E-06 -3.51E-06 1.92E-03
52 4.53752E-01 8.413E-05 0.000E+00 1.263E-04 1.261E-04 0.00E+00 0.00E+00 -1.26E-04
53 4.56161E-01 3.050E-06 0.000E+00 4.533E-06 4.605E-06 0.00E+00 0.00E+00 -4.57E-06
54 4.82805E-01 3.863E-04 1.132E-03 1.353E-05 1.355E-05 1.24E-04 1.24E-04 1.35E-05
55 5.04408E-01 5.893E-02 1.766E-01 1.043E-04 1.046E-04 -4.29E-03 -4.30E-03 1.04E-04
Sum of osc. strength : 1.794293E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.168E-10, diffor: 0.000E+00, }
etotal : -1.65353202E+00
entropy : 0.00000000E+00
fermie : -1.56945437E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 4.0853E-01, 5.7143E-01, 5.7143E-01, H]
- [ 5.9148E-01, 5.7143E-01, 5.7143E-01, Be]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.700115 0.608514 1.308629 0.091601
2 2.00000 0.582596 0.274830 0.857426 0.307766
---------------------------------------------------------------------
Sum: 1.282711 0.883344 2.166055 0.399367
Total magnetization (from the atomic spheres): 0.399367
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.296E-11; max= 91.681E-11
reduced coordinates (array xred) for 2 atoms
0.408527378357 0.571428571429 0.571428571429
0.591475382043 0.571428571429 0.571428571429
cartesian coordinates (angstrom) at end:
1 3.02656728796273 4.23341766872000 4.23341766872000
2 4.38193408266800 4.23341766872000 4.23341766872000
length scales= 14.000000000000 14.000000000000 14.000000000000 bohr
= 7.408480920260 7.408480920260 7.408480920260 angstroms
prteigrs : about to open file t62o_DS4_EIG
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.29312 -0.15695 -0.07090 -0.07090 -0.01030 0.04417 0.05623 0.08235
0.09459 0.09459 0.11719 0.12517 0.12517 0.13291 0.14777 0.16306
0.16306 0.16364 0.16545 0.19897
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.27951 -0.09287 -0.04235 -0.04235 -0.00155 0.05561 0.06218 0.08836
0.10207 0.10207 0.12388 0.13751 0.13751 0.14283 0.15756 0.16739
0.16803 0.16803 0.16974 0.20912
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
amu 1.00794000E+00 9.01218200E+00
chksymtnons 0
diecut1 2.20000000E+00 Hartree
diecut2 2.20000000E+00 Hartree
diecut3 3.20000000E+01 Hartree
diecut4 3.20000000E+01 Hartree
diemac 1.50000000E+00
diemix 5.00000000E-01
ecut 8.00000000E+00 Hartree
etotal1 -1.6535320201E+00
fcart1 -3.2868972453E-03 -0.0000000000E+00 -0.0000000000E+00
3.2868972453E-03 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 1
getden4 1
getwfk1 0
getwfk2 0
getwfk3 2
getwfk4 2
iscf1 7
iscf2 -2
iscf3 -1
iscf4 -1
istwfk 2
jdtset 1 2 3 4
kptopt 0
P mkmem 1
natom 2
nband1 3
nband2 20
nband3 20
nband4 20
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
nbdbuf4 2
ndtset 4
ngfft 36 36 36
nkpt 1
nspden 2
nsppol 2
nstep 14
nsym 8
ntypat 2
occ1 1.000000 1.000000 0.000000
1.000000 0.000000 0.000000
occ3 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ4 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
spgroup 99
spinmagntarget 1.00000000E+00
strten1 2.5141156708E-06 6.7388588627E-06 6.7388588627E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.1428571 0.0000000
0.0000000 0.0000000 0.1428571 0.0000000 0.1428571 0.1428571
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1428571
0.0000000 0.1428571 0.0000000 0.0000000 0.1428571 0.1428571
tolwfr1 1.00000000E-15
tolwfr2 1.00000000E-09
tolwfr3 1.00000000E-09
tolwfr4 1.00000000E-09
typat 1 2
xangst 3.0265672880E+00 4.2334176687E+00 4.2334176687E+00
4.3819340827E+00 4.2334176687E+00 4.2334176687E+00
xcart 5.7193832970E+00 8.0000000000E+00 8.0000000000E+00
8.2806553486E+00 8.0000000000E+00 8.0000000000E+00
xred 4.0852737836E-01 5.7142857143E-01 5.7142857143E-01
5.9147538204E-01 5.7142857143E-01 5.7142857143E-01
znucl 1.00000 4.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.7 wall= 2.8
================================================================================
Calculation completed.
.Delivered 8 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.7 wall= 2.8
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